ChemSpider 2D Image | MK-0752 | C21H21ClF2O4S


  • Molecular FormulaC21H21ClF2O4S
  • Average mass442.904 Da
  • Monoisotopic mass442.081726 Da
  • ChemSpider ID26323627
  • defined stereocentres - 2 of 2 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3-{cis-4-[(4-Chlorophenyl)sulfonyl]-4-(2,5-difluorophenyl)cyclohexyl}propanoic acid [ACD/IUPAC Name]
3-{cis-4-[(4-Chlorphenyl)sulfonyl]-4-(2,5-difluorphenyl)cyclohexyl}propansäure [German] [ACD/IUPAC Name]
471905-41-6 [RN]
Acide 3-{cis-4-[(4-chlorophényl)sulfonyl]-4-(2,5-difluorophényl)cyclohexyl}propanoïque [French] [ACD/IUPAC Name]
Cyclohexanepropanoic acid, 4-[(4-chlorophenyl)sulfonyl]-4-(2,5-difluorophenyl)-, cis- [ACD/Index Name]
3-((1r,4s)-4-(4-chlorophenylsulfonyl)-4-(2,5-difluorophenyl)cyclohexyl)propanoic acid
3-[(1s,4r)-4-(4-chlorobenzenesulfonyl)-4-(2,5-difluorophenyl)cyclohexyl]propanoic acid
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      ?-secretase MedChem Express HY-10974
      MK-0752 is a moderately potent ?-secretase inhibitor, which reduces A?40 production with IC50 of 5 nM.; IC50 value: 5 nM (reduces A?40 production) [1]; Target: ?-secretase; in vitro: MK-0752 is identified as a moderately potent ?-secretase inhibitor, which reduces A?40 in a dose-dependent manner with an IC50 of 5 nM in human SH-SY5Y cells [1]. MedChem Express HY-10974
      Neuronal Signaling MedChem Express HY-10974
      Neuronal Signaling; MedChem Express HY-10974

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 616.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.2±3.0 kJ/mol
Flash Point: 326.9±31.5 °C
Index of Refraction: 1.569
Molar Refractivity: 106.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.41
ACD/LogD (pH 5.5): 3.64
ACD/BCF (pH 5.5): 221.61
ACD/KOC (pH 5.5): 977.56
ACD/LogD (pH 7.4): 1.85
ACD/BCF (pH 7.4): 3.54
ACD/KOC (pH 7.4): 15.63
Polar Surface Area: 80 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 48.0±3.0 dyne/cm
Molar Volume: 325.4±3.0 cm3

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